3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile

C12H22N2 — CID 11564635

IUPAC3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile
SMILESC=CCC(NC(C#N)C(C)C)C(C)C
InChIInChI=1S/C12H22N2/c1-6-7-11(9(2)3)14-12(8-13)10(4)5/h6,9-12,14H,1,7H2,2-5H3
InChIKeyQAGQKTFLJPPHKX-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.72
Rot. Bonds6

About 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile

3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile (PubChem CID 11564635) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile
PubChem CID11564635
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile
SMILESC=CCC(NC(C#N)C(C)C)C(C)C
InChIInChI=1S/C12H22N2/c1-6-7-11(9(2)3)14-12(8-13)10(4)5/h6,9-12,14H,1,7H2,2-5H3
InChIKeyQAGQKTFLJPPHKX-UHFFFAOYSA-N
XLogP2.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylhex-5-en-3-ylamino)propan-2-ol
CID 2772037
(2S)-3-methyl-2-(2-oxoethyl)butanenitrile
CID 98040671
3-(2-methylhex-5-en-3-ylamino)propan-1-ol
CID 2772048
4-propan-2-ylhepta-1,6-diene
CID 14140894
(3S)-3-methylhex-5-enenitrile
CID 139905657
(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136
N-(1-cyano-2-methylpropyl)-2-methylbutanamide
CID 63928753
2-(cyclobutylmethyl)-3-methylbutanenitrile
CID 116931782
2-aminopent-4-enenitrile;hydrochloride
CID 19438057
2-(tert-butylamino)-3-methylbutanenitrile
CID 13492427
N-but-3-en-2-yl-2,6-dimethylhept-5-en-3-amine
CID 123604365
1-cyanobut-3-enyl acetate
CID 73018161

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile?
The IUPAC name of 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile (CID 11564635) is 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile.
What is the SMILES notation for 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile?
The canonical SMILES for 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile is C=CCC(NC(C#N)C(C)C)C(C)C.
What is the InChIKey of 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile?
The InChIKey is QAGQKTFLJPPHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-6-7-11(9(2)3)14-12(8-13)10(4)5/h6,9-12,14H,1,7H2,2-5H3.
What are the key properties of 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile?
3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylhex-5-en-3-ylamino)butanenitrile is sourced from PubChem (CID 11564635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).